The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
Abstract
FHI-aims is a quantum mechanics software package based on numeric atom-centered orbitals (NAOs) with broad capabilities for all-electron electronic-structure calculations and ab initio molecular dynamics. It also connects to workflows for multi-scale and artificial intelligence modeling.
- Publication:
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arXiv e-prints
- Pub Date:
- August 2022
- DOI:
- 10.48550/arXiv.2208.12335
- arXiv:
- arXiv:2208.12335
- Bibcode:
- 2022arXiv220812335B
- Keywords:
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- Condensed Matter - Materials Science;
- Physics - Computational Physics
- E-Print:
- 7 pages, 4 figures